N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C30H28FN5O6 — CID 78118569

IUPACN-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIInChI=1S/C30H28FN5O6/c1-17(2)35-15-23(29(38)36(30(35)39)20-9-5-18(31)6-10-20)27(37)34-19-7-11-21(12-8-19)42-28-22-13-25(40-3)26(41-4)14-24(22)32-16-33-28/h5-14,16-17,23H,15H2,1-4H3,(H,34,37)
InChIKeyGAFVHZNDMVKKQZ-UHFFFAOYSA-N
MW573.58 g/mol
LogP5.01
Rot. Bonds8

About N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 78118569) has the molecular formula C30H28FN5O6 and a molecular weight of 573.58 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID78118569
Molecular FormulaC30H28FN5O6
Molecular Weight573.58 g/mol
Exact Mass573.20
IUPAC NameN-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIInChI=1S/C30H28FN5O6/c1-17(2)35-15-23(29(38)36(30(35)39)20-9-5-18(31)6-10-20)27(37)34-19-7-11-21(12-8-19)42-28-22-13-25(40-3)26(41-4)14-24(22)32-16-33-28/h5-14,16-17,23H,15H2,1-4H3,(H,34,37)
InChIKeyGAFVHZNDMVKKQZ-UHFFFAOYSA-N
XLogP5.01
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
CID 138752837
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 138752787
1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 138752771
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-ethoxyethyl)-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 78118480
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
CID 142610249
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
1-N-[4-(6-carbamoyl-7-methoxyquinazolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755700
N-[3-fluoro-4-[[2-[(5-methylsulfonyl-2-pyridinyl)amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
CID 169490082
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155671308
ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388
N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
CID 162678318

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 78118569) is N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is COc1cc2ncnc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is GAFVHZNDMVKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O6/c1-17(2)35-15-23(29(38)36(30(35)39)20-9-5-18(31)6-10-20)27(37)34-19-7-11-21(12-8-19)42-28-22-13-25(40-3)26(41-4)14-24(22)32-16-33-28/h5-14,16-17,23H,15H2,1-4H3,(H,34,37).
What are the key properties of N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 573.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 78118569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).